1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 465549
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-2-27-16-17(13-24-27)15-26-12-6-9-20(26)22(28)25-19-8-3-4-10-21(19)29-18-7-5-11-23-14-18/h3-5,7-8,10-11,13-14,16,20H,2,6,9,12,15H2,1H3,(H,25,28)
• InChIKey: LCPJEPWYGWOAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3431584
• LogD (pH = 7.4): 2.4487326
• Log P: 2.5119643
• Molar Refractivity: 123.9848 cm^3
• Polarizability: 42.803246 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.72
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6